2-(1,1-difluoropropyl)-1,4-difluorobenzene

• ChemBase ID: 32129
• Molecular Formular: C9H8F4
• Molecular Mass: 192.1534328
• Monoisotopic Mass: 192.05621314
• SMILES: Fc1cc(c(cc1)F)C(CC)(F)F
• Canonical SMILES: CCC(c1cc(F)ccc1F)(F)F
• InChI: InChI=1S/C9H8F4/c1-2-9(12,13)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
• InChIKey: BLNLJNABBMEEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-difluoropropyl)-1,4-difluorobenzene
• IUPAC Traditional name: 2-(1,1-difluoropropyl)-1,4-difluorobenzene
• Synonyms: 2-(1,1-Difluoropropyl)-1,4-difluorobenzene

Database IDs

• MDL Number: MFCD11845833
• PubChem SID: 160995436
• PubChem CID: 45790673

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5326736
• LogD (pH = 7.4): 3.5326736
• Log P: 3.5326736
• Molar Refractivity: 41.0654 cm^3
• Polarizability: 14.90971 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%